Structure of PDB 4hki Chain H Binding Site BS02

Receptor Information
>4hki Chain H (length=162) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVC
NKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRV
TLGKSFLQFSAM
Ligand information
Ligand IDFLN
InChIInChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
InChIKeyVHBFFQKBGNRLFZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1c3c(OC(=C1)c2ccccc2)cccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)C2=CC(=O)c3ccccc3O2
CACTVS 3.341O=C1C=C(Oc2ccccc12)c3ccccc3
FormulaC15 H10 O2
Name2-PHENYL-4H-CHROMEN-4-ONE;
FLAVONE
ChEMBLCHEMBL275638
DrugBankDB07776
ZINCZINC000000057674
PDB chain4hki Chain H Residue 1204 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4hki Screening and structural analysis of flavones inhibiting tankyrases.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		H1031 G1032 Y1050 Y1060 S1068 Y1071
Binding residue
(residue number reindexed from 1)		H80 G81 Y99 Y109 S117 Y120
Annotation score1
Binding affinityBindingDB: IC50=140nM
Enzymatic activity
Enzyme Commision number 2.4.2.-
2.4.2.30: NAD(+) ADP-ribosyltransferase.
Gene Ontology
Molecular Function
GO:0003950 NAD+-protein poly-ADP-ribosyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:4hki, PDBe:4hki, PDBj:4hki
PDBsum4hki
PubMed23574272
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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